6PYY
Crystal Structure of human Tryptophan 2,3-dioxygenase in complex with PF-06840003 in Active Site and Exo site
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-03-21 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | 0.97931 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 144.188, 154.037, 87.973 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.900 - 2.400 |
| R-factor | 0.1934 |
| Rwork | 0.191 |
| R-free | 0.23750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ti9 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.692 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.900 | 2.530 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Number of reflections | 77243 | 11127 |
| <I/σ(I)> | 7.8 | 1.4 |
| Completeness [%] | 99.9 | |
| Redundancy | 7.2 | |
| CC(1/2) | 1.000 | 0.390 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 298 | 50 mM Sodium Citrate (pH 5.6), 2% Tacsimate (pH 5.0) 5% PEG 3350 |
